methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C25H24F2N2O3 — CID 25068496

IUPACmethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C25H24F2N2O3/c1-32-24(30)23-20(19-8-6-16(26)12-21(19)27)13-18-7-9-22(23)29(18)25(31)28-17-10-14-4-2-3-5-15(14)11-17/h2-6,8,12,17-18,22H,7,9-11,13H2,1H3,(H,28,31)/t18-,22+/m0/s1
InChIKeyWDKSKDNMDFEBSJ-PGRDOPGGSA-N
MW438.47 g/mol
LogP4.01
Rot. Bonds3

About methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068496) has the molecular formula C25H24F2N2O3 and a molecular weight of 438.47 g/mol. Its IUPAC name is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068496
Molecular FormulaC25H24F2N2O3
Molecular Weight438.47 g/mol
Exact Mass438.18
IUPAC Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C25H24F2N2O3/c1-32-24(30)23-20(19-8-6-16(26)12-21(19)27)13-18-7-9-22(23)29(18)25(31)28-17-10-14-4-2-3-5-15(14)11-17/h2-6,8,12,17-18,22H,7,9-11,13H2,1H3,(H,28,31)/t18-,22+/m0/s1
InChIKeyWDKSKDNMDFEBSJ-PGRDOPGGSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068496) is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1.
What is the InChIKey of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is WDKSKDNMDFEBSJ-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H24F2N2O3/c1-32-24(30)23-20(19-8-6-16(26)12-21(19)27)13-18-7-9-22(23)29(18)25(31)28-17-10-14-4-2-3-5-15(14)11-17/h2-6,8,12,17-18,22H,7,9-11,13H2,1H3,(H,28,31)/t18-,22+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 438.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).